Related papers: Comparison of the Spherical Averaged Pseudopotenti…
I discuss results bearing on a variational problem of a new type, inspired by fractional quantum Hall physics. In the latter context, the main result reviewed herein can be spelled as "the phase of independent quasi-holes generated from…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Electron dynamics in metallic clusters are examined using a time-dependent density functional theory that in-cludes a "memory term", i.e. attempts to describe temporal non-local correlations. Using the Iwamoto, Gross and Kohn…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
Kohn-Sham (KS) eigenvalues are routinely compared with angle-resolved photoemission (ARPES) and used as input for many-body methods, yet density functional theory (DFT) assigns them no physical meaning. For alkali and alkaline-earth metals,…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
Electron dynamics in metallic clusters are examined using a time-dependent density functional theory that includes a 'memory term', i.e. attempts to describe temporal non-local correlations. Using the Iwamoto, Gross and Kohn…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
A good understanding and determination of colloidal interactions is paramount to comprehend and model the thermodynamic and structural properties of colloidal suspensions. In concentrated aqueous suspensions of colloids with a titratable…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
A Shell-model-Like APproach (SLAP) suggested to treat the pairing correlations in relativistic mean field theory is introduced, in which the occupancies thus obtained having been iterated back into the densities. The formalism and numerical…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
Important gaps remain in our understanding of the thermodynamics and statistical physics of self-gravitating systems. Using mean field theory, here we investigate the equilibrium properties of several spherically symmetric model systems…